Molecule Editor

Molecule ID: FYI-1002472 Edit

Molecule Structure InChIKey: PAIAVJGQWRQLEQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C=O)CC#CCN2CCN(C(=O)COc1ccc(Cl)cc1NC(N)=O)C(C)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002472
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30  9  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002472-3D
FYIcenter.com

 57 58  0  0  1  0  0  0  0  0999 V2000
    1.6357    0.9094   -3.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.6412   -3.0874 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6978   -0.4872   -3.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.1388   -4.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.9006   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.6410   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    1.4182   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295    1.2369   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727    0.0348   -0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -1.3613   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.7948    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.2370    1.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -2.0808    2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447   -3.3040    2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -1.4666    3.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   -0.9889    4.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273   -0.2580    5.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -0.5231    5.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    0.2546    6.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.2802    7.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    2.2253    8.4269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1255    1.5433    7.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.7986    6.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.1265    6.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.3308    6.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    2.3688    6.7611 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    3.3087    7.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642    0.1680    1.5340 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3406    1.0973    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048    0.2665    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.0136   -3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    1.1908   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.7164   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.3216   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.7967   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    2.7247   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    2.2195   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    1.4744    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750    2.0768   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -2.0124   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -1.6585   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -2.8921    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.4293    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973   -0.6774    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -2.2372    3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6854   -1.3269    5.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1041    0.0503    6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497    2.3401    8.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.4341    6.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.8813    5.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    3.2890    6.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    0.5823    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155    0.9296    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971    1.0302    3.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    2.1357    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316   -0.4490    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6563    1.2524   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  2  0  0  0  0
  3 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
$$$$